2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C29H32F7N3O3 — CID 145497206

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 145497206) has the molecular formula C29H32F7N3O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 145497206
• Molecular Formula: C29H32F7N3O3
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.23
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)CN2CCOCC2)CC1c1ccc(F)cc1
• InChI: InChI=1S/C29H32F7N3O3/c1-27(2,19-12-20(28(31,32)33)14-21(13-19)29(34,35)36)26(41)37(3)24-16-39(25(40)17-38-8-10-42-11-9-38)15-23(24)18-4-6-22(30)7-5-18/h4-7,12-14,23-24H,8-11,15-17H2,1-3H3/t23?,24-/m1/s1
• InChIKey: FHICWQQAPFDZQQ-XMMISQBUSA-N
• XLogP: 4.93
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 145497206) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)CN2CCOCC2)CC1c1ccc(F)cc1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

The InChIKey is FHICWQQAPFDZQQ-XMMISQBUSA-N. The full InChI is InChI=1S/C29H32F7N3O3/c1-27(2,19-12-20(28(31,32)33)14-21(13-19)29(34,35)36)26(41)37(3)24-16-39(25(40)17-38-8-10-42-11-9-38)15-23(24)18-4-6-22(30)7-5-18/h4-7,12-14,23-24H,8-11,15-17H2,1-3H3/t23?,24-/m1/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 603.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 145497206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).